5-methyl-5-phenyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 494951
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCc1nccnc1
• Canonical SMILES: O=C1CCC(CN1CCc1cnccn1)(C)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-18(15-5-3-2-4-6-15)9-7-17(22)21(14-18)12-8-16-13-19-10-11-20-16/h2-6,10-11,13H,7-9,12,14H2,1H3
• InChIKey: JPJJQUUGOBHPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5730215
• LogD (pH = 7.4): 1.573026
• Log P: 1.573026
• 摩尔折射率: 85.1963 cm^3
• 极化性: 33.340767 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4